subroutine octene_init()
use molecule
implicit none
   !-------------------------------------------------------------------------
   natom    = 24
   neighmax = 4
   molname  = "octene"
   !
   if ( allocated(neigh   )) deallocate( neigh )
   if ( allocated(element )) deallocate( element )
   if ( allocated(molpos  )) deallocate( molpos  )
   allocate( element(natom), neigh(neighmax, natom), molpos(3,natom) )
   !
   element( 1) = "CM"
   element( 2) = "HC"
   element( 3) = "HC"
   element( 4) = "Cm"
   element( 5) = "Hc"
   element( 6) = "CT"
   element( 7) = "HT"
   element( 8) = "HT"
   element( 9) = "CT"
   element(10) = "HT"
   element(11) = "HT"
   element(12) = "CT"
   element(13) = "HT"
   element(14) = "HT"
   element(15) = "CT"
   element(16) = "HT"
   element(17) = "HT"
   element(18) = "CT"
   element(19) = "HT"
   element(20) = "HT"
   element(21) = "Ct"
   element(22) = "HT"
   element(23) = "HT"
   element(24) = "HT"
   !
   neigh(:, 1) = (/ 2, 3, 4, 0 /)
   neigh(:, 2) = (/ 1, 0, 0, 0 /)
   neigh(:, 3) = (/ 1, 0, 0, 0 /)
   neigh(:, 4) = (/ 1, 5, 6, 0 /)
   neigh(:, 5) = (/ 4, 0, 0, 0 /)
   neigh(:, 6) = (/ 4, 7, 8, 9 /)
   neigh(:, 7) = (/ 6, 0, 0, 0 /)
   neigh(:, 8) = (/ 6, 0, 0, 0 /)
   neigh(:, 9) = (/ 6,10,11,12 /)
   neigh(:,10) = (/ 9, 0, 0, 0 /)
   neigh(:,11) = (/ 9, 0, 0, 0 /)
   neigh(:,12) = (/ 9,13,14,15 /)
   neigh(:,13) = (/12, 0, 0, 0 /)
   neigh(:,14) = (/12, 0, 0, 0 /)
   neigh(:,15) = (/12,16,17,18 /)
   neigh(:,16) = (/15, 0, 0, 0 /)
   neigh(:,17) = (/15, 0, 0, 0 /)
   neigh(:,18) = (/15,19,20,21 /)
   neigh(:,19) = (/18, 0, 0, 0 /)
   neigh(:,20) = (/18, 0, 0, 0 /)
   neigh(:,21) = (/18,22,23,24 /)
   neigh(:,22) = (/21, 0, 0, 0 /)
   neigh(:,23) = (/21, 0, 0, 0 /)
   neigh(:,24) = (/21, 0, 0, 0 /)
   !
   molpos(:, 1) = (/  -2.0157283166D0,  -1.0504192023D0,   1.0809041215D0 /) ! C --> H2C=
   molpos(:, 2) = (/  -2.8916521136D0,  -0.9682359772D0,   1.7254411548D0 /) ! H --> H2C=
   molpos(:, 3) = (/  -1.7967921762D0,  -2.0188236673D0,   0.6277677850D0 /) ! H --> H2C=
   molpos(:, 4) = (/  -1.2433533740D0,   0.0156858516D0,   0.8626504437D0 /) ! C --> =CH
   molpos(:, 5) = (/  -1.5110917921D0,   0.9569793787D0,   1.3483585941D0 /) ! H --> =CH
   molpos(:, 6) = (/   0.0000000000D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 3
   molpos(:, 7) = (/  -0.0038321313D0,  -0.8716056724D0,  -0.6843884537D0 /) ! H --> CH2 3
   molpos(:, 8) = (/  -0.0131714773D0,   0.8870975258D0,  -0.6616261023D0 /) ! H --> CH2 3
   molpos(:, 9) = (/   1.2817581347D0,   0.0000000000D0,   0.8568209993D0 /) ! C --> CH2 4
   molpos(:,10) = (/   1.2803279004D0,  -0.8835402299D0,   1.5258821274D0 /) ! H --> CH2 4
   molpos(:,11) = (/   1.2826068666D0,   0.8807189629D0,   1.5293566566D0 /) ! H --> CH2 4
   molpos(:,12) = (/   2.5634879601D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 5
   molpos(:,13) = (/   2.5659301147D0,  -0.8824796133D0,  -0.6701005303D0 /) ! H --> CH2 5
   molpos(:,14) = (/   2.5668027387D0,   0.8831573329D0,  -0.6691659217D0 /) ! H --> CH2 5
   molpos(:,15) = (/   3.8404123948D0,  -0.0013228837D0,   0.8622351034D0 /) ! C --> CH2 6
   molpos(:,16) = (/   3.8387181225D0,  -0.8843935001D0,   1.5315568375D0 /) ! H --> CH2 6
   molpos(:,17) = (/   3.8388898301D0,   0.8801517915D0,   1.5336266182D0 /) ! H --> CH2 6
   molpos(:,18) = (/   5.1213986107D0,  -0.0004261651D0,   0.0089933770D0 /) ! C --> CH2 7
   molpos(:,19) = (/   5.1339893527D0,  -0.8831491979D0,  -0.6604066927D0 /) ! H --> CH2 7
   molpos(:,20) = (/   5.1321310590D0,   0.8817986723D0,  -0.6611424032D0 /) ! H --> CH2 7
   molpos(:,21) = (/   6.3867486201D0,   0.0020475412D0,   0.8784048525D0 /) ! C --> CH3 8
   molpos(:,22) = (/   6.4427363699D0,  -0.8910528900D0,   1.5291090148D0 /) ! H --> CH3 8
   molpos(:,23) = (/   6.4332936933D0,   0.8916802441D0,   1.5346644217D0 /) ! H --> CH3 8
   molpos(:,24) = (/   7.3041276056D0,   0.0080896555D0,   0.2593977963D0 /) ! H --> CH3 8
   !-------------------------------------------------------------------------
end subroutine octene_init
